N-methyl-N-[2-(oxan-2-yl)ethyl]-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 756012
• 分子式: C29H39N3O2
• 平均质量: 461.63886
• 单一同位素质量: 461.3042275
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)N(CCC3OCCCC3)C)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)N1CCc2c(C1)cccc2)CCC1CCCCO1
• InChI: InChI=1S/C29H39N3O2/c1-30(17-16-28-8-4-5-21-34-28)26-14-19-31(20-15-26)27-11-9-24(10-12-27)29(33)32-18-13-23-6-2-3-7-25(23)22-32/h2-3,6-7,9-12,26,28H,4-5,8,13-22H2,1H3
• InChIKey: KDOZSDQEEQHRMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-2-yl)ethyl]-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methyl-N-[2-(oxan-2-yl)ethyl]piperidin-4-amine
• 别名: 1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62829196
• LogD (pH = 7.4): 1.4912685
• Log P: 4.0935674
• 摩尔折射率: 140.4528 cm^3
• 极化性: 53.3986 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.64
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6