N-(1H-indol-2-ylmethyl)-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 609256
• 分子式: C30H32N4O
• 平均质量: 464.60128
• 单一同位素质量: 464.25761166
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4[nH]c5c(c4)cccc5)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C30H32N4O/c35-30(34-16-13-22-5-1-2-7-25(22)21-34)23-9-11-28(12-10-23)33-17-14-26(15-18-33)31-20-27-19-24-6-3-4-8-29(24)32-27/h1-12,19,26,31-32H,13-18,20-21H2
• InChIKey: VMLYLHOWZUJZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-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-(1H-indol-2-ylmethyl)piperidin-4-amine
• 别名: 1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-N-(1H-indol-2-ylmethyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.665772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3793048
• LogD (pH = 7.4): 2.5752664
• Log P: 4.530638
• 摩尔折射率: 143.0136 cm^3
• 极化性: 55.402313 Å^3
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.93
• LOG S: -7.11
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 5