1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethan-1-one

• ChemBase编号: 485193
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: C1(=S)N[C@H](CC(=O)N2CCC(CC2)(CO)CCOc2ccccc2)C[C@H](N1)C
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C21H31N3O3S/c1-16-13-17(23-20(28)22-16)14-19(26)24-10-7-21(15-25,8-11-24)9-12-27-18-5-3-2-4-6-18/h2-6,16-17,25H,7-15H2,1H3,(H2,22,23,28)/t16-,17+/m1/s1
• InChIKey: XHZUWZBNJUKCAG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone
• 别名: (4S*,6R*)-4-{2-[4-(hydroxymethyl)-4-(2-phenoxyethyl)-1-piperidinyl]-2-oxoethyl}-6-methyltetrahydro-2(1H)-pyrimidinethione

理论计算性质

JChem

• Acid pKa: 14.149914
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.192273
• LogD (pH = 7.4): 1.1922731
• Log P: 1.1922731
• 摩尔折射率: 114.0419 cm^3
• 极化性: 44.708073 Å^3
• 极化表面积: 73.83 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: 3
• Log P: 1.33
• LOG S: -5.1
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7