(4R,6S)-4-methyl-6-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)-1,3-diazinane-2-thione

• ChemBase编号: 353009
• 分子式: C26H35N5OS
• 平均质量: 465.654
• 单一同位素质量: 465.25623177
• SMILES: C1(=S)N[C@H](C(=O)N2CCC(C(N(Cc3cnccc3)C)Cc3ccccc3)CC2)C[C@H](N1)C
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)N1CCC(CC1)C(N(Cc1cccnc1)C)Cc1ccccc1
• InChI: InChI=1S/C26H35N5OS/c1-19-15-23(29-26(33)28-19)25(32)31-13-10-22(11-14-31)24(16-20-7-4-3-5-8-20)30(2)18-21-9-6-12-27-17-21/h3-9,12,17,19,22-24H,10-11,13-16,18H2,1-2H3,(H2,28,29,33)/t19-,23+,24?/m1/s1
• InChIKey: FNDWMHVEAICFHU-DHFLCVKNSA-N

名称和登记号

名称

• IUPAC标准名: (4R,6S)-4-methyl-6-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)-1,3-diazinane-2-thione
• IUPAC传统名: (4R,6S)-4-methyl-6-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)-1,3-diazinane-2-thione
• 别名: (4R*,6S*)-4-methyl-6-[(4-{1-[methyl(3-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)carbonyl]tetrahydro-2(1H)-pyrimidinethione

理论计算性质

JChem

• Acid pKa: 14.023113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.71360976
• LogD (pH = 7.4): 0.561697
• Log P: 2.6758556
• 摩尔折射率: 137.4502 cm^3
• 极化性: 53.57061 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.47
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7