N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 690312
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C27H39N3O2/c1-3-30-16-6-8-23(30)19-28-27(31)13-10-21-14-17-29(18-15-21)20-25-24-9-5-4-7-22(24)11-12-26(25)32-2/h4-5,7,9,11-12,21,23H,3,6,8,10,13-20H2,1-2H3,(H,28,31)
• InChIKey: RHJVIXBWPAVMSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(2-methoxy-1-naphthyl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.060204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.730486
• LogD (pH = 7.4): 0.35403195
• Log P: 3.7104793
• 摩尔折射率: 131.7699 cm^3
• 极化性: 52.67002 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -3.73
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7