N-({1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 350787
• 分子式: C27H29N3O
• 平均质量: 411.53866
• 单一同位素质量: 411.23106256
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C27H29N3O/c1-19-22-11-4-5-14-25(22)29-26(19)18-30-15-7-8-20(17-30)16-28-27(31)24-13-6-10-21-9-2-3-12-23(21)24/h2-6,9-14,20,29H,7-8,15-18H2,1H3,(H,28,31)
• InChIKey: MBUOMMBMPPBSAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({1-[(3-methyl-1H-indol-2-yl)methyl]-3-piperidinyl}methyl)-1-naphthamide

理论计算性质

JChem

• Log P: 4.82266
• 摩尔折射率: 127.2714 cm^3
• 极化性: 51.07078 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.384382
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.763922
• LogD (pH = 7.4): 3.4541073

Provided by Chembridge

• Log P: 4.94
• LOG S: -6.1
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2